4684
  -OEChem-02070814232D

 13 13  0     0  0  0  0  0  0999 V2000
    2.8660   -2.1550    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    1.8450    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    0.8450    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    0.3450    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7321    0.3450    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -0.6550    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7321   -0.6550    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -1.1550    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4631    0.6550    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690    0.6550    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4631   -0.9650    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690   -0.9650    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4030    2.1550    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  8  1  0  0  0  0
  2  3  1  0  0  0  0
  2 13  1  0  0  0  0
  3  4  2  0  0  0  0
  3  5  1  0  0  0  0
  4  6  1  0  0  0  0
  4  9  1  0  0  0  0
  5  7  2  0  0  0  0
  5 10  1  0  0  0  0
  6  8  2  0  0  0  0
  6 11  1  0  0  0  0
  7  8  1  0  0  0  0
  7 12  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_ID_TYPE>
1

> <PUBCHEM_COMPOUND_CID>
4684

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
66.9

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
1

> <PUBCHEM_CACTVS_HBOND_DONOR>
1

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
0

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADcYBgIAAEAAAAAAAAAAAAAAAAAAAAAAAwAAAAAAAAAAABAAAAGgIACAAACAaAkCAwBoAAAgCAACBCAAACAAAgJQAIiAAGCogIJiKDExKAcAAkwBEImAeAQAAAACAAAAAAAAAAQAAAAAAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
4-chlorophenol

> <PUBCHEM_IUPAC_CAS_NAME>
4-chlorophenol

> <PUBCHEM_IUPAC_NAME>
4-chlorophenol

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
4-chlorophenol

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
4-chlorophenol

> <PUBCHEM_NIST_INCHI>
InChI=1/C6H5ClO/c7-5-1-3-6(8)4-2-5/h1-4,8H

> <PUBCHEM_CACTVS_XLOGP>
2.2

> <PUBCHEM_EXACT_MASS>
128.002892

> <PUBCHEM_MOLECULAR_FORMULA>
C6H5ClO

> <PUBCHEM_MOLECULAR_WEIGHT>
128.5563

> <PUBCHEM_OPENEYE_CAN_SMILES>
C1=CC(=CC=C1O)Cl

> <PUBCHEM_OPENEYE_ISO_SMILES>
C1=CC(=CC=C1O)Cl

> <PUBCHEM_CACTVS_TPSA>
20.2

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
128.002892

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
8

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_DEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

> <PUBCHEM_COMPONENT_COUNT>
1

> <PUBCHEM_CACTVS_TAUTO_COUNT>
2

> <PUBCHEM_SUBSTANCE_ID>
588847

> <PUBCHEM_SUBSTANCE_VERSION>
3

> <PUBCHEM_EXT_DATASOURCE_NAME>
NMRShiftDB

> <PUBCHEM_EXT_DATASOURCE_REGID>
10015949

> <PUBCHEM_SUBSTANCE_SYNONYM>
106-48-9
4-chlorophenol
InChI=1/C6H5ClO/c7-5-1-3-6(8)4-2-5/h1-4,8
phenol, 4-chloro-

> <PUBCHEM_GENERIC_REGISTRY_NAME>
106-48-9

> <PUBCHEM_XREF_EXT_ID>
10015949

> <PUBCHEM_EXT_DATASOURCE_URL>
http://www.nmrshiftdb.org

> <PUBCHEM_EXT_SUBSTANCE_URL>
http://www.nmrshiftdb.org/portal/js_pane/P-Results/nmrshiftdbaction/showDetailsFromHome/molNumber/10015949

> <PUBCHEM_CID_ASSOCIATIONS>
4684  1

> <PUBCHEM_BONDANNOTATIONS>
3  4  8
3  5  8
4  6  8
5  7  8
6  8  8
7  8  8

$$$$